REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1u10_1_D DATA FIRST_RESID 20 DATA SEQUENCE ATPWQKITQP VPGSAQSIGS FSNGCIVGAD TLPIQSEHYQ VXRTDQRRYF DATA SEQUENCE GHPDLVXFIQ RLSSQVSNLG XGTVLIGDXG XPAGGRFNGG HASHQTGLDV DATA SEQUENCE DIFLQLPKTR WTSAQLLRPQ ALDLVSRDGK HVVSTLWKPE IFSLIKLAAQ DATA SEQUENCE DKDVTRIFVN PAIKQQLcLD AGTDRDWLRK VRPWFQHRAH XHVRLRcPAD DATA SEQUENCE SLEcEDQPLP PSGDGcGAEL QSWFEXXXXX XXXXXXXXXP PLPPSCQALL DATA SEQUENCE DEHVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.619 177.584 0.059 0.000 1.274 20 A CA 0.000 52.067 52.037 0.050 0.000 0.836 20 A CB 0.000 19.031 19.000 0.051 0.000 0.831 21 T N -0.863 113.749 114.554 0.098 0.000 2.813 21 T HA 0.456 4.804 4.350 -0.004 0.000 0.297 21 T C -1.524 173.211 174.700 0.060 0.000 1.036 21 T CA -0.395 61.781 62.100 0.128 0.000 1.044 21 T CB 0.898 69.934 68.868 0.281 0.000 0.993 21 T HN -0.003 nan 8.240 nan 0.000 0.535 22 P HA 0.039 nan 4.420 nan 0.000 0.220 22 P C 0.731 177.883 177.300 -0.246 0.000 1.148 22 P CA 0.847 63.811 63.100 -0.227 0.000 0.803 22 P CB -0.096 31.356 31.700 -0.412 0.000 0.782 23 W N 0.080 121.379 121.300 -0.001 0.000 2.374 23 W HA -0.071 4.587 4.660 -0.003 0.000 0.288 23 W C 2.127 178.651 176.519 0.007 0.000 1.218 23 W CA 0.784 58.128 57.345 -0.003 0.000 1.245 23 W CB -1.301 28.164 29.460 0.010 0.000 1.126 23 W HN 0.064 nan 8.180 nan 0.000 0.545 24 Q N 0.135 120.066 119.800 0.217 0.000 2.451 24 Q HA -0.013 4.325 4.340 -0.004 0.000 0.206 24 Q C 1.746 177.782 176.000 0.059 0.000 0.947 24 Q CA 0.792 56.679 55.803 0.141 0.000 0.937 24 Q CB -0.011 28.809 28.738 0.138 0.000 1.025 24 Q HN 0.341 nan 8.270 nan 0.000 0.511 25 K N 0.116 120.526 120.400 0.018 0.000 2.287 25 K HA 0.179 4.497 4.320 -0.004 0.000 0.199 25 K C 0.775 177.349 176.600 -0.043 0.000 1.061 25 K CA -0.200 56.079 56.287 -0.014 0.000 0.976 25 K CB 0.530 33.014 32.500 -0.028 0.000 0.898 25 K HN 0.125 nan 8.250 nan 0.000 0.492 26 I N 2.357 122.883 120.570 -0.074 0.000 2.932 26 I HA -0.185 3.983 4.170 -0.004 0.000 0.295 26 I C 0.849 176.897 176.117 -0.114 0.000 1.227 26 I CA 1.010 62.247 61.300 -0.105 0.000 1.429 26 I CB 0.902 38.817 38.000 -0.142 0.000 1.339 26 I HN 0.284 nan 8.210 nan 0.000 0.589 27 T N 2.869 117.350 114.554 -0.121 0.000 3.004 27 T HA 0.291 4.638 4.350 -0.004 0.000 0.266 27 T C 0.404 174.992 174.700 -0.185 0.000 0.986 27 T CA -0.349 61.677 62.100 -0.124 0.000 0.902 27 T CB 0.307 69.156 68.868 -0.032 0.000 1.118 27 T HN 0.595 nan 8.240 nan 0.000 0.522 28 Q N 1.616 121.302 119.800 -0.191 0.000 2.375 28 Q HA 0.478 4.816 4.340 -0.004 0.000 0.271 28 Q C -2.956 172.912 176.000 -0.219 0.000 1.074 28 Q CA -2.056 53.644 55.803 -0.171 0.000 0.808 28 Q CB 2.610 31.311 28.738 -0.061 0.000 1.327 28 Q HN 0.138 nan 8.270 nan 0.000 0.441 29 P HA 0.010 nan 4.420 nan 0.000 0.271 29 P C -0.615 176.638 177.300 -0.078 0.000 1.238 29 P CA -0.276 62.731 63.100 -0.154 0.000 0.794 29 P CB 0.493 32.159 31.700 -0.058 0.000 0.959 30 V N 3.362 123.247 119.914 -0.048 0.000 2.408 30 V HA 0.196 4.314 4.120 -0.004 0.000 0.267 30 V C -1.693 174.393 176.094 -0.014 0.000 1.047 30 V CA -1.457 60.825 62.300 -0.029 0.000 0.937 30 V CB 0.351 32.167 31.823 -0.011 0.000 0.999 30 V HN 0.604 nan 8.190 nan 0.000 0.472 31 P HA 0.412 nan 4.420 nan 0.000 0.269 31 P C 0.240 177.538 177.300 -0.003 0.000 1.215 31 P CA 0.674 63.771 63.100 -0.004 0.000 0.780 31 P CB 1.122 32.821 31.700 -0.002 0.000 0.898 32 G N 0.717 109.516 108.800 -0.002 0.000 2.334 32 G HA2 0.031 3.989 3.960 -0.004 0.000 0.315 32 G HA3 0.031 3.989 3.960 -0.004 0.000 0.315 32 G C -1.148 173.747 174.900 -0.009 0.000 1.284 32 G CA -0.762 44.336 45.100 -0.003 0.000 0.985 32 G HN 0.473 nan 8.290 nan 0.000 0.504 33 S N 0.423 116.119 115.700 -0.008 0.000 2.510 33 S HA 0.558 5.025 4.470 -0.004 0.000 0.279 33 S C 0.944 175.527 174.600 -0.028 0.000 1.284 33 S CA 0.343 58.534 58.200 -0.014 0.000 1.059 33 S CB 1.156 64.355 63.200 -0.002 0.000 0.901 33 S HN 1.943 nan 8.310 nan 0.000 0.491 34 A N 4.183 126.959 122.820 -0.073 0.000 2.566 34 A HA 0.203 4.521 4.320 -0.004 0.000 0.245 34 A C 0.308 177.868 177.584 -0.041 0.000 1.056 34 A CA 0.232 52.189 52.037 -0.134 0.000 0.757 34 A CB 0.032 18.792 19.000 -0.400 0.000 0.979 34 A HN 0.685 nan 8.150 nan 0.000 0.508 35 Q N 1.763 121.571 119.800 0.012 0.000 2.263 35 Q HA 0.307 4.645 4.340 -0.004 0.000 0.262 35 Q C -1.179 174.863 176.000 0.072 0.000 0.984 35 Q CA -0.254 55.587 55.803 0.063 0.000 0.813 35 Q CB 2.068 30.824 28.738 0.031 0.000 1.299 35 Q HN 0.682 nan 8.270 nan 0.000 0.428 36 S N 3.081 118.838 115.700 0.096 0.000 2.489 36 S HA 0.563 5.031 4.470 -0.004 0.000 0.277 36 S C 0.263 174.832 174.600 -0.052 0.000 1.230 36 S CA -0.356 57.853 58.200 0.016 0.000 1.053 36 S CB 0.368 63.554 63.200 -0.023 0.000 0.955 36 S HN 0.378 nan 8.310 nan 0.000 0.488 37 I N 3.208 123.730 120.570 -0.079 0.000 2.382 37 I HA 0.618 4.786 4.170 -0.004 0.000 0.286 37 I C 0.742 176.772 176.117 -0.144 0.000 1.002 37 I CA -0.116 61.130 61.300 -0.090 0.000 1.135 37 I CB 1.079 39.049 38.000 -0.050 0.000 1.288 37 I HN 0.883 nan 8.210 nan 0.000 0.448 38 G N 4.926 113.634 108.800 -0.153 0.000 2.445 38 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.212 38 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.212 38 G C -0.426 174.321 174.900 -0.256 0.000 1.217 38 G CA -0.180 44.816 45.100 -0.173 0.000 1.002 38 G HN 0.848 nan 8.290 nan 0.000 0.574 39 S N -0.838 114.712 115.700 -0.250 0.000 2.704 39 S HA 0.741 5.209 4.470 -0.004 0.000 0.305 39 S C 0.971 175.359 174.600 -0.354 0.000 1.107 39 S CA 0.232 58.242 58.200 -0.316 0.000 0.993 39 S CB 1.583 64.718 63.200 -0.109 0.000 1.110 39 S HN 0.913 nan 8.310 nan 0.000 0.534 40 F N 0.997 120.889 119.950 -0.096 0.000 2.192 40 F HA -0.039 4.486 4.527 -0.003 0.000 0.301 40 F C 2.352 178.071 175.800 -0.135 0.000 1.079 40 F CA 1.256 59.190 58.000 -0.110 0.000 1.303 40 F CB -0.410 38.532 39.000 -0.098 0.000 1.024 40 F HN 0.504 nan 8.300 nan 0.000 0.494 41 S N -1.078 114.635 115.700 0.021 0.000 2.575 41 S HA 0.135 4.603 4.470 -0.004 0.000 0.237 41 S C -0.061 174.486 174.600 -0.089 0.000 0.975 41 S CA -0.104 58.071 58.200 -0.042 0.000 0.960 41 S CB -0.329 62.853 63.200 -0.029 0.000 0.822 41 S HN 0.340 nan 8.310 nan 0.000 0.472 42 N N 0.571 119.193 118.700 -0.131 0.000 3.570 42 N HA 0.368 5.106 4.740 -0.004 0.000 0.193 42 N C -0.483 174.903 175.510 -0.207 0.000 1.465 42 N CA 0.269 53.221 53.050 -0.162 0.000 0.791 42 N CB 0.278 38.698 38.487 -0.112 0.000 1.677 42 N HN 0.241 nan 8.380 nan 0.000 0.678 43 G N 0.105 108.736 108.800 -0.282 0.000 2.428 43 G HA2 0.579 4.536 3.960 -0.004 0.000 0.305 43 G HA3 0.579 4.536 3.960 -0.004 0.000 0.305 43 G C -1.038 173.622 174.900 -0.401 0.000 1.260 43 G CA 0.054 44.977 45.100 -0.295 0.000 0.853 43 G HN 1.208 nan 8.290 nan 0.000 0.480 44 C N -1.527 117.595 119.300 -0.297 0.000 3.316 44 C HA 0.913 5.371 4.460 -0.004 0.000 0.360 44 C C -1.047 173.896 174.990 -0.079 0.000 1.560 44 C CA -0.969 57.896 59.018 -0.254 0.000 1.229 44 C CB 1.057 28.640 27.740 -0.261 0.000 1.823 44 C HN 1.423 nan 8.230 nan 0.000 0.440 45 I N 0.975 121.557 120.570 0.019 0.000 2.692 45 I HA 0.689 4.857 4.170 -0.004 0.000 0.293 45 I C -1.511 174.646 176.117 0.067 0.000 1.200 45 I CA -0.527 60.796 61.300 0.039 0.000 1.036 45 I CB 2.041 40.071 38.000 0.050 0.000 1.258 45 I HN 0.721 nan 8.210 nan 0.000 0.421 46 V N 6.306 126.248 119.914 0.047 0.000 2.483 46 V HA 0.649 4.766 4.120 -0.004 0.000 0.295 46 V C 0.841 176.938 176.094 0.007 0.000 1.035 46 V CA 0.539 62.860 62.300 0.034 0.000 0.896 46 V CB 1.254 33.095 31.823 0.031 0.000 0.986 46 V HN 1.091 nan 8.190 nan 0.000 0.447 47 G N 3.801 112.601 108.800 -0.001 0.000 2.182 47 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.248 47 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.248 47 G C 0.322 175.207 174.900 -0.026 0.000 1.042 47 G CA 0.056 45.146 45.100 -0.017 0.000 0.775 47 G HN 1.500 nan 8.290 nan 0.000 0.501 48 A N -0.356 122.469 122.820 0.009 0.000 2.462 48 A HA 0.527 4.844 4.320 -0.004 0.000 0.243 48 A C 0.570 178.208 177.584 0.091 0.000 1.076 48 A CA 0.629 52.695 52.037 0.049 0.000 0.773 48 A CB 0.469 19.525 19.000 0.093 0.000 1.010 48 A HN 0.452 nan 8.150 nan 0.000 0.493 49 D N 0.172 120.630 120.400 0.096 0.000 2.348 49 D HA 0.548 5.186 4.640 -0.004 0.000 0.249 49 D C -0.151 176.272 176.300 0.205 0.000 1.110 49 D CA 0.282 54.353 54.000 0.119 0.000 0.967 49 D CB 1.032 41.874 40.800 0.070 0.000 1.139 49 D HN 0.440 nan 8.370 nan 0.000 0.466 50 T N 1.475 116.134 114.554 0.175 0.000 2.823 50 T HA 0.372 4.720 4.350 -0.004 0.000 0.279 50 T C -0.277 174.476 174.700 0.088 0.000 0.998 50 T CA -0.669 61.501 62.100 0.117 0.000 0.994 50 T CB 1.125 70.083 68.868 0.150 0.000 0.960 50 T HN 0.232 nan 8.240 nan 0.000 0.448 51 L N 5.262 126.528 121.223 0.071 0.000 2.360 51 L HA 0.400 4.737 4.340 -0.004 0.000 0.276 51 L C -2.420 174.501 176.870 0.085 0.000 1.121 51 L CA -1.746 53.139 54.840 0.075 0.000 0.845 51 L CB 0.077 42.152 42.059 0.027 0.000 1.143 51 L HN 0.349 nan 8.230 nan 0.000 0.452 52 P HA 0.025 nan 4.420 nan 0.000 0.263 52 P C 0.730 178.058 177.300 0.047 0.000 1.195 52 P CA -0.173 62.967 63.100 0.066 0.000 0.762 52 P CB 0.420 32.161 31.700 0.067 0.000 0.799 53 I N 0.763 121.289 120.570 -0.075 0.000 2.226 53 I HA -0.147 4.021 4.170 -0.004 0.000 0.245 53 I C 1.069 177.106 176.117 -0.132 0.000 1.100 53 I CA 1.627 62.849 61.300 -0.130 0.000 1.374 53 I CB -1.060 36.813 38.000 -0.212 0.000 1.057 53 I HN 0.411 nan 8.210 nan 0.000 0.413 54 Q N 1.511 121.223 119.800 -0.147 0.000 2.279 54 Q HA 0.438 4.776 4.340 -0.004 0.000 0.256 54 Q C -0.127 175.687 176.000 -0.310 0.000 0.937 54 Q CA 0.044 55.727 55.803 -0.200 0.000 0.933 54 Q CB 2.137 30.789 28.738 -0.143 0.000 1.189 54 Q HN 0.203 nan 8.270 nan 0.000 0.417 55 S N 1.241 116.666 115.700 -0.459 0.000 2.552 55 S HA 0.236 4.704 4.470 -0.004 0.000 0.272 55 S C -0.078 174.201 174.600 -0.535 0.000 1.150 55 S CA -0.478 57.354 58.200 -0.614 0.000 0.849 55 S CB 1.129 63.563 63.200 -1.277 0.000 1.113 55 S HN 0.472 nan 8.310 nan 0.000 0.458 56 E N 1.357 121.225 120.200 -0.554 0.000 2.442 56 E HA 0.058 4.405 4.350 -0.004 0.000 0.195 56 E C 0.483 176.799 176.600 -0.473 0.000 1.030 56 E CA 0.774 56.872 56.400 -0.505 0.000 0.869 56 E CB -0.042 29.334 29.700 -0.541 0.000 0.857 56 E HN 0.757 nan 8.360 nan 0.000 0.505 57 H N -1.629 117.319 119.070 -0.204 0.000 2.705 57 H HA 0.102 4.655 4.556 -0.003 0.000 0.269 57 H C -0.186 175.130 175.328 -0.021 0.000 0.998 57 H CA -0.113 55.882 56.048 -0.088 0.000 1.193 57 H CB 0.430 30.184 29.762 -0.014 0.000 1.485 57 H HN 0.075 nan 8.280 nan 0.000 0.521 58 Y N -1.696 118.588 120.300 -0.027 0.000 2.689 58 Y HA 0.539 5.087 4.550 -0.004 0.000 0.333 58 Y C -1.956 173.881 175.900 -0.105 0.000 1.208 58 Y CA -1.569 56.489 58.100 -0.070 0.000 1.055 58 Y CB 1.279 39.703 38.460 -0.060 0.000 1.304 58 Y HN -0.191 nan 8.280 nan 0.000 0.455 59 Q N 1.305 121.180 119.800 0.125 0.000 2.389 59 Q HA 0.734 5.071 4.340 -0.004 0.000 0.277 59 Q C -1.253 174.786 176.000 0.064 0.000 1.082 59 Q CA -1.295 54.517 55.803 0.016 0.000 0.810 59 Q CB 3.555 32.229 28.738 -0.107 0.000 1.374 59 Q HN 0.637 nan 8.270 nan 0.000 0.422 63 T N -2.382 112.180 114.554 0.013 0.000 3.007 63 T HA -0.152 4.196 4.350 -0.004 0.000 0.270 63 T C 1.473 176.272 174.700 0.165 0.000 1.107 63 T CA 1.532 63.660 62.100 0.048 0.000 1.118 63 T CB -0.133 68.638 68.868 -0.161 0.000 0.889 63 T HN 0.388 nan 8.240 nan 0.000 0.506 64 D N 1.648 122.098 120.400 0.083 0.000 2.310 64 D HA -0.178 4.460 4.640 -0.004 0.000 0.212 64 D C 1.744 178.090 176.300 0.077 0.000 0.965 64 D CA 0.737 54.784 54.000 0.078 0.000 0.879 64 D CB -0.378 40.445 40.800 0.038 0.000 0.921 64 D HN 0.490 nan 8.370 nan 0.000 0.510 65 Q N -0.161 119.677 119.800 0.063 0.000 2.425 65 Q HA 0.143 4.480 4.340 -0.004 0.000 0.204 65 Q C -0.029 176.003 176.000 0.052 0.000 0.933 65 Q CA -0.236 55.574 55.803 0.011 0.000 0.939 65 Q CB 0.242 28.933 28.738 -0.079 0.000 1.044 65 Q HN 0.195 nan 8.270 nan 0.000 0.513 66 R N 0.686 121.286 120.500 0.166 0.000 3.264 66 R HA -0.189 4.149 4.340 -0.004 0.000 0.251 66 R C -0.504 175.863 176.300 0.111 0.000 0.971 66 R CA 0.463 56.660 56.100 0.162 0.000 0.658 66 R CB -1.465 28.940 30.300 0.175 0.000 1.095 66 R HN 0.253 nan 8.270 nan 0.000 0.443 67 R N 0.904 121.445 120.500 0.068 0.000 2.816 67 R HA 0.096 4.433 4.340 -0.004 0.000 0.382 67 R C -0.388 175.976 176.300 0.107 0.000 1.140 67 R CA -0.143 56.016 56.100 0.098 0.000 1.050 67 R CB 0.390 30.642 30.300 -0.081 0.000 1.396 67 R HN 0.402 nan 8.270 nan 0.000 0.583 68 Y N -1.720 118.534 120.300 -0.076 0.000 2.722 68 Y HA 0.497 5.045 4.550 -0.004 0.000 0.314 68 Y C -0.717 174.924 175.900 -0.433 0.000 1.008 68 Y CA -1.376 56.576 58.100 -0.247 0.000 1.294 68 Y CB -0.174 38.099 38.460 -0.312 0.000 1.231 68 Y HN -0.195 nan 8.280 nan 0.000 0.558 69 F N 0.458 120.400 119.950 -0.014 0.000 2.561 69 F HA 0.927 5.451 4.527 -0.004 0.000 0.321 69 F C 0.648 176.497 175.800 0.083 0.000 1.065 69 F CA -0.946 57.061 58.000 0.012 0.000 0.934 69 F CB 2.317 41.280 39.000 -0.062 0.000 1.215 69 F HN 0.257 nan 8.300 nan 0.000 0.471 70 G N -0.288 108.673 108.800 0.268 0.000 2.489 70 G HA2 0.196 4.154 3.960 -0.004 0.000 0.305 70 G HA3 0.196 4.154 3.960 -0.004 0.000 0.305 70 G C -2.105 172.908 174.900 0.189 0.000 1.311 70 G CA -0.796 44.433 45.100 0.215 0.000 0.813 70 G HN 0.717 nan 8.290 nan 0.000 0.480 71 H N 0.528 119.653 119.070 0.093 0.000 2.707 71 H HA 0.258 4.812 4.556 -0.003 0.000 0.359 71 H C -1.528 173.846 175.328 0.077 0.000 1.113 71 H CA -1.070 55.021 56.048 0.071 0.000 1.422 71 H CB 1.963 31.752 29.762 0.046 0.000 1.443 71 H HN 0.027 nan 8.280 nan 0.000 0.591 72 P HA -0.129 nan 4.420 nan 0.000 0.218 72 P C 0.670 178.146 177.300 0.294 0.000 1.146 72 P CA 1.317 64.495 63.100 0.131 0.000 0.813 72 P CB 0.370 32.066 31.700 -0.006 0.000 0.778 73 D N -1.376 119.359 120.400 0.558 0.000 2.178 73 D HA -0.109 4.529 4.640 -0.004 0.000 0.202 73 D C 1.741 178.159 176.300 0.197 0.000 0.974 73 D CA 0.719 54.862 54.000 0.238 0.000 0.841 73 D CB -0.775 40.029 40.800 0.007 0.000 0.953 73 D HN 0.063 nan 8.370 nan 0.000 0.478 74 L N 0.438 121.786 121.223 0.209 0.000 2.027 74 L HA -0.015 4.323 4.340 -0.004 0.000 0.206 74 L C 0.924 177.916 176.870 0.203 0.000 1.074 74 L CA 0.950 55.905 54.840 0.192 0.000 0.745 74 L CB -0.265 41.892 42.059 0.164 0.000 0.898 74 L HN -0.206 nan 8.230 nan 0.000 0.433 78 I N 1.915 122.336 120.570 -0.248 0.000 2.286 78 I HA -0.244 3.924 4.170 -0.004 0.000 0.248 78 I C 1.956 177.879 176.117 -0.324 0.000 1.115 78 I CA 1.946 63.005 61.300 -0.402 0.000 1.392 78 I CB -0.427 37.398 38.000 -0.293 0.000 1.065 78 I HN 0.369 nan 8.210 nan 0.000 0.418 79 Q N 0.064 119.775 119.800 -0.148 0.000 2.167 79 Q HA -0.192 4.146 4.340 -0.004 0.000 0.202 79 Q C 2.263 178.227 176.000 -0.060 0.000 0.970 79 Q CA 1.030 56.841 55.803 0.013 0.000 0.855 79 Q CB -0.174 28.619 28.738 0.092 0.000 0.911 79 Q HN 0.418 nan 8.270 nan 0.000 0.438 80 R N 0.516 120.924 120.500 -0.154 0.000 2.062 80 R HA -0.127 4.211 4.340 -0.004 0.000 0.229 80 R C 2.109 178.261 176.300 -0.246 0.000 1.128 80 R CA 0.833 56.834 56.100 -0.166 0.000 0.960 80 R CB -0.123 30.099 30.300 -0.132 0.000 0.855 80 R HN 0.214 nan 8.270 nan 0.000 0.432 81 L N 0.319 121.288 121.223 -0.423 0.000 2.044 81 L HA -0.018 4.320 4.340 -0.004 0.000 0.205 81 L C 2.004 178.725 176.870 -0.248 0.000 1.075 81 L CA 1.815 56.410 54.840 -0.410 0.000 0.747 81 L CB -0.392 41.245 42.059 -0.704 0.000 0.903 81 L HN 0.088 nan 8.230 nan 0.000 0.435 82 S N -1.098 114.489 115.700 -0.189 0.000 2.382 82 S HA -0.206 4.262 4.470 -0.004 0.000 0.228 82 S C 2.117 176.655 174.600 -0.102 0.000 1.027 82 S CA 1.369 59.546 58.200 -0.039 0.000 0.991 82 S CB -0.474 62.839 63.200 0.188 0.000 0.823 82 S HN 0.643 nan 8.310 nan 0.000 0.469 83 S N 1.259 116.831 115.700 -0.214 0.000 2.348 83 S HA -0.171 4.297 4.470 -0.004 0.000 0.221 83 S C 1.982 176.368 174.600 -0.357 0.000 1.033 83 S CA 1.315 59.207 58.200 -0.514 0.000 1.010 83 S CB -0.345 62.643 63.200 -0.352 0.000 0.891 83 S HN 0.543 nan 8.310 nan 0.000 0.442 84 Q N 0.035 119.699 119.800 -0.226 0.000 2.061 84 Q HA -0.082 4.255 4.340 -0.004 0.000 0.204 84 Q C 2.332 178.246 176.000 -0.143 0.000 0.984 84 Q CA 1.841 57.543 55.803 -0.168 0.000 0.846 84 Q CB -0.376 28.276 28.738 -0.143 0.000 0.902 84 Q HN 0.452 nan 8.270 nan 0.000 0.421 85 V N 0.293 120.126 119.914 -0.135 0.000 2.343 85 V HA -0.277 3.841 4.120 -0.004 0.000 0.247 85 V C 2.338 178.386 176.094 -0.078 0.000 1.051 85 V CA 1.977 64.218 62.300 -0.099 0.000 1.036 85 V CB -0.616 31.154 31.823 -0.088 0.000 0.654 85 V HN 0.373 nan 8.190 nan 0.000 0.451 86 S N 0.316 115.966 115.700 -0.084 0.000 2.368 86 S HA -0.189 4.279 4.470 -0.004 0.000 0.224 86 S C 1.843 176.410 174.600 -0.054 0.000 1.029 86 S CA 1.596 59.776 58.200 -0.035 0.000 0.988 86 S CB -0.462 62.775 63.200 0.061 0.000 0.838 86 S HN 0.651 nan 8.310 nan 0.000 0.462 87 N N 1.222 119.853 118.700 -0.115 0.000 2.453 87 N HA 0.058 4.795 4.740 -0.004 0.000 0.183 87 N C 1.258 176.734 175.510 -0.057 0.000 1.041 87 N CA 0.613 53.612 53.050 -0.084 0.000 0.900 87 N CB -0.314 38.107 38.487 -0.111 0.000 0.961 87 N HN 0.456 nan 8.380 nan 0.000 0.443 88 L N -0.218 120.970 121.223 -0.059 0.000 2.592 88 L HA 0.189 4.527 4.340 -0.004 0.000 0.227 88 L C 1.065 177.917 176.870 -0.030 0.000 1.127 88 L CA -0.133 54.680 54.840 -0.044 0.000 0.884 88 L CB -0.562 41.466 42.059 -0.051 0.000 1.065 88 L HN 0.086 nan 8.230 nan 0.000 0.457 92 T N 0.598 115.142 114.554 -0.017 0.000 2.794 92 T HA 0.554 4.902 4.350 -0.004 0.000 0.280 92 T C 0.202 174.872 174.700 -0.049 0.000 0.987 92 T CA -0.291 61.794 62.100 -0.025 0.000 0.993 92 T CB 1.686 70.523 68.868 -0.052 0.000 0.939 92 T HN 0.531 nan 8.240 nan 0.000 0.449 93 V N 4.672 124.583 119.914 -0.006 0.000 2.614 93 V HA 0.258 4.376 4.120 -0.004 0.000 0.291 93 V C 0.168 176.240 176.094 -0.037 0.000 1.049 93 V CA -0.457 61.835 62.300 -0.014 0.000 1.038 93 V CB 0.453 32.282 31.823 0.009 0.000 0.980 93 V HN 0.681 nan 8.190 nan 0.000 0.481 94 L N 5.818 126.992 121.223 -0.081 0.000 2.287 94 L HA 0.500 4.838 4.340 -0.004 0.000 0.287 94 L C -0.557 176.287 176.870 -0.043 0.000 1.022 94 L CA -0.538 54.207 54.840 -0.157 0.000 0.814 94 L CB 1.414 43.271 42.059 -0.338 0.000 1.217 94 L HN 0.418 nan 8.230 nan 0.000 0.420 95 I N 2.852 123.393 120.570 -0.049 0.000 2.315 95 I HA 0.351 4.519 4.170 -0.004 0.000 0.291 95 I C 0.895 177.020 176.117 0.014 0.000 1.006 95 I CA 0.054 61.346 61.300 -0.013 0.000 1.265 95 I CB 0.993 38.942 38.000 -0.086 0.000 1.387 95 I HN 0.624 nan 8.210 nan 0.000 0.475 96 G N 5.583 114.439 108.800 0.093 0.000 2.882 96 G HA2 0.219 4.177 3.960 -0.004 0.000 0.164 96 G HA3 0.219 4.177 3.960 -0.004 0.000 0.164 96 G C -0.044 174.885 174.900 0.047 0.000 1.429 96 G CA -0.251 44.895 45.100 0.077 0.000 1.059 96 G HN 0.479 nan 8.290 nan 0.000 0.581 102 A N 0.582 123.391 122.820 -0.018 0.000 2.545 102 A HA 0.655 4.972 4.320 -0.004 0.000 0.277 102 A C 1.015 178.733 177.584 0.224 0.000 1.301 102 A CA 1.067 53.194 52.037 0.149 0.000 0.935 102 A CB -0.595 18.552 19.000 0.245 0.000 1.093 102 A HN 0.620 nan 8.150 nan 0.000 0.519 103 G N -0.612 108.268 108.800 0.134 0.000 2.562 103 G HA2 0.383 4.340 3.960 -0.004 0.000 0.250 103 G HA3 0.383 4.340 3.960 -0.004 0.000 0.250 103 G C 1.028 175.924 174.900 -0.007 0.000 1.269 103 G CA 0.163 45.292 45.100 0.048 0.000 0.919 103 G HN 2.611 nan 8.290 nan 0.000 0.574 104 G N -1.511 107.129 108.800 -0.267 0.000 2.712 104 G HA2 0.325 4.283 3.960 -0.004 0.000 0.683 104 G HA3 0.325 4.283 3.960 -0.004 0.000 0.683 104 G C -0.046 174.712 174.900 -0.235 0.000 1.320 104 G CA 0.735 45.572 45.100 -0.438 0.000 0.847 104 G HN 1.910 nan 8.290 nan 0.000 0.553 105 R N -0.327 120.049 120.500 -0.206 0.000 2.438 105 R HA 0.573 4.910 4.340 -0.004 0.000 0.287 105 R C 0.451 176.822 176.300 0.118 0.000 1.077 105 R CA -0.479 55.563 56.100 -0.096 0.000 1.034 105 R CB 0.147 30.409 30.300 -0.063 0.000 0.993 105 R HN 0.375 nan 8.270 nan 0.000 0.459 106 F N 2.336 122.307 119.950 0.036 0.000 2.410 106 F HA 0.062 4.586 4.527 -0.004 0.000 0.334 106 F C 1.008 176.828 175.800 0.034 0.000 1.134 106 F CA -0.598 57.421 58.000 0.032 0.000 1.227 106 F CB 0.844 39.847 39.000 0.006 0.000 1.194 106 F HN 0.601 nan 8.300 nan 0.000 0.571 107 N N 1.795 120.626 118.700 0.217 0.000 2.817 107 N HA 0.427 5.165 4.740 -0.004 0.000 0.234 107 N C -0.721 174.831 175.510 0.071 0.000 1.066 107 N CA 0.058 53.181 53.050 0.121 0.000 0.926 107 N CB 0.589 39.129 38.487 0.087 0.000 1.176 107 N HN 0.854 nan 8.380 nan 0.000 0.506 108 G N 1.058 109.913 108.800 0.092 0.000 3.367 108 G HA2 0.491 4.449 3.960 -0.004 0.000 0.686 108 G HA3 0.491 4.449 3.960 -0.004 0.000 0.686 108 G C 0.065 174.988 174.900 0.038 0.000 1.146 108 G CA -0.300 44.826 45.100 0.043 0.000 0.913 108 G HN 1.217 nan 8.290 nan 0.000 0.554 109 G N 1.607 110.447 108.800 0.067 0.000 2.396 109 G HA2 0.212 4.170 3.960 -0.004 0.000 0.254 109 G HA3 0.212 4.170 3.960 -0.004 0.000 0.254 109 G C -0.045 174.994 174.900 0.231 0.000 1.248 109 G CA 0.090 45.222 45.100 0.054 0.000 1.033 109 G HN 1.669 nan 8.290 nan 0.000 0.502 110 H N 0.124 119.319 119.070 0.209 0.000 2.929 110 H HA 0.337 4.891 4.556 -0.004 0.000 0.358 110 H C 1.631 177.070 175.328 0.185 0.000 1.111 110 H CA 0.288 56.464 56.048 0.214 0.000 1.409 110 H CB 1.103 31.050 29.762 0.308 0.000 1.373 110 H HN 0.889 nan 8.280 nan 0.000 0.610 111 A N 2.468 125.423 122.820 0.226 0.000 2.169 111 A HA -0.042 4.275 4.320 -0.004 0.000 0.212 111 A C 1.614 179.197 177.584 -0.002 0.000 1.153 111 A CA 0.823 52.912 52.037 0.086 0.000 0.756 111 A CB -0.178 18.856 19.000 0.058 0.000 0.813 111 A HN 0.668 nan 8.150 nan 0.000 0.471 112 S N -2.064 113.648 115.700 0.020 0.000 3.997 112 S HA 0.253 4.721 4.470 -0.004 0.000 0.204 112 S C 0.767 175.344 174.600 -0.038 0.000 1.001 112 S CA 0.480 58.666 58.200 -0.023 0.000 1.662 112 S CB -0.335 62.838 63.200 -0.045 0.000 0.765 112 S HN 0.518 nan 8.310 nan 0.000 0.681 113 H N 0.690 119.735 119.070 -0.043 0.000 3.179 113 H HA -0.148 4.405 4.556 -0.004 0.000 0.250 113 H C 1.082 176.258 175.328 -0.254 0.000 1.142 113 H CA 1.197 57.157 56.048 -0.147 0.000 1.165 113 H CB -1.687 27.811 29.762 -0.440 0.000 1.253 113 H HN 0.649 nan 8.280 nan 0.000 0.325 114 Q N -0.074 119.639 119.800 -0.144 0.000 2.311 114 Q HA -0.023 4.315 4.340 -0.004 0.000 0.203 114 Q C 1.897 177.804 176.000 -0.155 0.000 0.954 114 Q CA 1.669 57.356 55.803 -0.193 0.000 0.885 114 Q CB 0.300 28.897 28.738 -0.235 0.000 0.963 114 Q HN 0.588 nan 8.270 nan 0.000 0.471 115 T N -4.133 110.343 114.554 -0.129 0.000 3.129 115 T HA 0.376 4.724 4.350 -0.004 0.000 0.267 115 T C 1.109 175.800 174.700 -0.015 0.000 1.018 115 T CA 0.203 62.229 62.100 -0.124 0.000 0.903 115 T CB 0.834 69.542 68.868 -0.266 0.000 1.067 115 T HN 0.321 nan 8.240 nan 0.000 0.549 116 G N 1.600 110.427 108.800 0.046 0.000 2.176 116 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.252 116 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.252 116 G C 0.402 175.375 174.900 0.122 0.000 1.024 116 G CA 0.420 45.594 45.100 0.123 0.000 0.755 116 G HN 0.595 nan 8.290 nan 0.000 0.507 117 L N -0.658 120.619 121.223 0.090 0.000 2.858 117 L HA 0.339 4.677 4.340 -0.004 0.000 0.251 117 L C 0.003 176.907 176.870 0.058 0.000 1.149 117 L CA -0.253 54.646 54.840 0.099 0.000 0.955 117 L CB 0.360 42.518 42.059 0.165 0.000 1.289 117 L HN 0.075 nan 8.230 nan 0.000 0.542 118 D N 0.751 121.145 120.400 -0.010 0.000 2.256 118 D HA 0.461 5.099 4.640 -0.004 0.000 0.246 118 D C -0.957 175.221 176.300 -0.202 0.000 1.042 118 D CA -0.004 53.830 54.000 -0.277 0.000 0.841 118 D CB 3.625 44.080 40.800 -0.576 0.000 1.223 118 D HN -0.287 nan 8.370 nan 0.000 0.470 119 V N 2.061 121.829 119.914 -0.243 0.000 2.733 119 V HA 0.215 4.332 4.120 -0.004 0.000 0.306 119 V C -1.592 174.552 176.094 0.083 0.000 1.084 119 V CA -0.730 61.608 62.300 0.064 0.000 0.905 119 V CB 2.285 34.179 31.823 0.118 0.000 1.010 119 V HN 0.366 nan 8.190 nan 0.000 0.424 120 D N 6.400 126.963 120.400 0.271 0.000 2.225 120 D HA 0.532 5.170 4.640 -0.004 0.000 0.248 120 D C -0.351 176.128 176.300 0.297 0.000 1.096 120 D CA 0.315 54.499 54.000 0.306 0.000 0.863 120 D CB 1.914 42.859 40.800 0.241 0.000 1.156 120 D HN 0.480 nan 8.370 nan 0.000 0.450 121 I N 1.978 122.745 120.570 0.329 0.000 2.436 121 I HA 0.235 4.403 4.170 -0.004 0.000 0.289 121 I C -0.052 176.255 176.117 0.317 0.000 1.010 121 I CA -1.013 60.449 61.300 0.270 0.000 1.098 121 I CB 1.743 39.846 38.000 0.171 0.000 1.266 121 I HN 0.181 nan 8.210 nan 0.000 0.434 122 F N 6.219 126.199 119.950 0.050 0.000 2.543 122 F HA 0.120 4.646 4.527 -0.003 0.000 0.375 122 F C 0.809 176.545 175.800 -0.108 0.000 1.075 122 F CA -0.315 57.595 58.000 -0.150 0.000 1.225 122 F CB 0.618 39.507 39.000 -0.186 0.000 1.099 122 F HN 0.354 nan 8.300 nan 0.000 0.561 123 L N 6.376 127.373 121.223 -0.376 0.000 2.803 123 L HA 0.118 4.456 4.340 -0.004 0.000 0.241 123 L C -0.228 176.456 176.870 -0.311 0.000 1.404 123 L CA 0.434 55.116 54.840 -0.264 0.000 1.211 123 L CB -0.811 41.139 42.059 -0.182 0.000 1.585 123 L HN 0.635 nan 8.230 nan 0.000 0.430 124 Q N 1.192 120.876 119.800 -0.193 0.000 2.268 124 Q HA 0.434 4.771 4.340 -0.004 0.000 0.266 124 Q C -1.396 174.610 176.000 0.011 0.000 1.006 124 Q CA -0.492 55.273 55.803 -0.063 0.000 0.824 124 Q CB 2.281 31.057 28.738 0.063 0.000 1.306 124 Q HN 0.341 nan 8.270 nan 0.000 0.424 125 L N 6.339 127.554 121.223 -0.013 0.000 2.313 125 L HA 0.487 4.825 4.340 -0.004 0.000 0.273 125 L C -2.054 174.832 176.870 0.026 0.000 1.028 125 L CA -1.729 53.100 54.840 -0.018 0.000 0.871 125 L CB 1.054 43.086 42.059 -0.045 0.000 1.242 125 L HN 0.442 nan 8.230 nan 0.000 0.434 126 P HA 0.108 nan 4.420 nan 0.000 0.271 126 P C -0.316 177.030 177.300 0.077 0.000 1.216 126 P CA -0.342 62.840 63.100 0.136 0.000 0.771 126 P CB 1.466 33.300 31.700 0.223 0.000 0.864 127 K N 0.459 120.912 120.400 0.088 0.000 2.404 127 K HA 0.132 4.450 4.320 -0.004 0.000 0.194 127 K C 0.214 176.851 176.600 0.061 0.000 1.023 127 K CA 0.507 56.827 56.287 0.054 0.000 1.094 127 K CB 0.368 32.893 32.500 0.042 0.000 0.841 127 K HN 0.433 nan 8.250 nan 0.000 0.523 128 T N 0.964 115.578 114.554 0.101 0.000 2.879 128 T HA 0.280 4.627 4.350 -0.004 0.000 0.290 128 T C -0.639 174.156 174.700 0.158 0.000 0.993 128 T CA -0.733 61.428 62.100 0.101 0.000 0.975 128 T CB 1.491 70.415 68.868 0.093 0.000 0.981 128 T HN 0.058 nan 8.240 nan 0.000 0.439 129 R N 1.929 122.489 120.500 0.100 0.000 2.566 129 R HA 0.027 4.364 4.340 -0.004 0.000 0.273 129 R C -0.126 176.320 176.300 0.244 0.000 0.981 129 R CA 0.063 56.228 56.100 0.108 0.000 1.091 129 R CB 0.367 30.687 30.300 0.033 0.000 0.924 129 R HN 0.480 nan 8.270 nan 0.000 0.411 130 W N 1.267 122.552 121.300 -0.025 0.000 2.086 130 W HA 0.090 4.748 4.660 -0.004 0.000 0.355 130 W C 0.917 177.415 176.519 -0.036 0.000 1.313 130 W CA -0.600 56.728 57.345 -0.027 0.000 1.358 130 W CB 0.142 29.582 29.460 -0.033 0.000 1.166 130 W HN 0.556 nan 8.180 nan 0.000 0.630 131 T N -2.470 112.190 114.554 0.178 0.000 2.849 131 T HA 0.249 4.597 4.350 -0.004 0.000 0.276 131 T C 1.026 175.778 174.700 0.086 0.000 0.971 131 T CA -0.426 61.720 62.100 0.077 0.000 0.949 131 T CB 1.019 69.894 68.868 0.012 0.000 1.093 131 T HN 0.240 nan 8.240 nan 0.000 0.545 132 S N 0.272 115.994 115.700 0.038 0.000 2.368 132 S HA -0.033 4.435 4.470 -0.004 0.000 0.225 132 S C 2.468 177.086 174.600 0.030 0.000 1.030 132 S CA 1.064 59.279 58.200 0.026 0.000 0.999 132 S CB -1.027 62.174 63.200 0.001 0.000 0.844 132 S HN 0.849 nan 8.310 nan 0.000 0.459 133 A N 1.133 123.960 122.820 0.011 0.000 1.933 133 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 133 A C 2.062 179.642 177.584 -0.007 0.000 1.175 133 A CA 1.437 53.471 52.037 -0.005 0.000 0.628 133 A CB -0.553 18.432 19.000 -0.025 0.000 0.814 133 A HN 0.563 nan 8.150 nan 0.000 0.444 134 Q N -0.599 119.195 119.800 -0.009 0.000 2.123 134 Q HA 0.005 4.343 4.340 -0.004 0.000 0.199 134 Q C 1.968 178.081 176.000 0.189 0.000 0.966 134 Q CA 1.161 56.927 55.803 -0.062 0.000 0.845 134 Q CB -0.252 28.312 28.738 -0.291 0.000 0.907 134 Q HN 0.681 nan 8.270 nan 0.000 0.439 135 L N -0.065 121.321 121.223 0.271 0.000 2.201 135 L HA -0.157 4.181 4.340 -0.004 0.000 0.212 135 L C 1.969 178.893 176.870 0.090 0.000 1.105 135 L CA 0.299 55.270 54.840 0.220 0.000 0.775 135 L CB -0.160 41.966 42.059 0.113 0.000 0.913 135 L HN 0.220 nan 8.230 nan 0.000 0.440 136 L N -0.477 120.781 121.223 0.057 0.000 2.179 136 L HA 0.011 4.349 4.340 -0.004 0.000 0.208 136 L C 0.943 177.826 176.870 0.022 0.000 1.096 136 L CA 1.417 56.272 54.840 0.025 0.000 0.779 136 L CB -0.189 41.878 42.059 0.013 0.000 0.922 136 L HN 0.111 nan 8.230 nan 0.000 0.443 137 R N -0.490 120.025 120.500 0.024 0.000 2.547 137 R HA 0.310 4.647 4.340 -0.004 0.000 0.280 137 R C -2.339 173.976 176.300 0.025 0.000 1.630 137 R CA -1.541 54.569 56.100 0.017 0.000 1.470 137 R CB 0.760 31.060 30.300 0.000 0.000 1.178 137 R HN -0.024 nan 8.270 nan 0.000 0.591 138 P HA -0.038 nan 4.420 nan 0.000 0.268 138 P C -0.734 176.636 177.300 0.118 0.000 1.204 138 P CA -0.327 62.827 63.100 0.089 0.000 0.768 138 P CB 0.786 32.476 31.700 -0.017 0.000 0.842 139 Q N 2.963 122.855 119.800 0.153 0.000 2.421 139 Q HA 0.454 4.791 4.340 -0.004 0.000 0.242 139 Q C -0.675 175.539 176.000 0.357 0.000 1.024 139 Q CA -0.716 55.191 55.803 0.174 0.000 0.891 139 Q CB -0.121 28.657 28.738 0.066 0.000 1.222 139 Q HN 0.502 nan 8.270 nan 0.000 0.483 140 A N 4.739 127.759 122.820 0.335 0.000 2.513 140 A HA 0.116 4.434 4.320 -0.004 0.000 0.274 140 A C -0.312 177.390 177.584 0.197 0.000 1.115 140 A CA -0.216 52.033 52.037 0.354 0.000 0.792 140 A CB -0.347 18.818 19.000 0.276 0.000 1.053 140 A HN 0.734 nan 8.150 nan 0.000 0.515 141 L N 3.557 124.848 121.223 0.112 0.000 2.387 141 L HA 0.190 4.528 4.340 -0.004 0.000 0.267 141 L C 0.233 177.099 176.870 -0.007 0.000 1.197 141 L CA -0.214 54.646 54.840 0.033 0.000 1.070 141 L CB 0.033 42.081 42.059 -0.018 0.000 1.349 141 L HN 0.713 nan 8.230 nan 0.000 0.422 142 D N 2.388 122.818 120.400 0.051 0.000 2.402 142 D HA -0.068 4.570 4.640 -0.004 0.000 0.268 142 D C 1.097 177.438 176.300 0.069 0.000 1.294 142 D CA 0.458 54.497 54.000 0.064 0.000 0.945 142 D CB 0.633 41.482 40.800 0.081 0.000 1.112 142 D HN 0.521 nan 8.370 nan 0.000 0.517 143 L N 3.153 124.425 121.223 0.082 0.000 2.313 143 L HA 0.061 4.399 4.340 -0.004 0.000 0.214 143 L C 0.583 177.525 176.870 0.121 0.000 1.119 143 L CA 0.078 54.998 54.840 0.133 0.000 0.809 143 L CB -0.002 42.180 42.059 0.205 0.000 0.933 143 L HN 0.314 nan 8.230 nan 0.000 0.449 144 V N 0.879 120.849 119.914 0.092 0.000 2.530 144 V HA 0.065 4.183 4.120 -0.004 0.000 0.282 144 V C 0.840 176.935 176.094 0.002 0.000 1.048 144 V CA -0.518 61.811 62.300 0.048 0.000 0.997 144 V CB 1.311 33.172 31.823 0.064 0.000 0.987 144 V HN 0.381 nan 8.190 nan 0.000 0.477 145 S N 5.963 121.616 115.700 -0.078 0.000 2.580 145 S HA 0.109 4.577 4.470 -0.004 0.000 0.261 145 S C 1.186 175.718 174.600 -0.113 0.000 1.366 145 S CA -0.135 57.989 58.200 -0.126 0.000 0.996 145 S CB 0.352 63.332 63.200 -0.367 0.000 0.902 145 S HN 0.664 nan 8.310 nan 0.000 0.566 146 R N 1.001 121.456 120.500 -0.075 0.000 2.127 146 R HA -0.102 4.236 4.340 -0.004 0.000 0.238 146 R C 1.466 177.731 176.300 -0.059 0.000 1.134 146 R CA 1.732 57.808 56.100 -0.039 0.000 0.975 146 R CB -0.694 29.600 30.300 -0.010 0.000 0.865 146 R HN 0.919 nan 8.270 nan 0.000 0.447 147 D N -1.110 119.216 120.400 -0.124 0.000 2.349 147 D HA 0.037 4.675 4.640 -0.004 0.000 0.215 147 D C 1.141 177.368 176.300 -0.122 0.000 1.016 147 D CA 0.789 54.726 54.000 -0.105 0.000 0.870 147 D CB 0.229 40.971 40.800 -0.096 0.000 0.917 147 D HN 0.265 nan 8.370 nan 0.000 0.524 148 G N 0.489 109.185 108.800 -0.173 0.000 2.143 148 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.249 148 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.249 148 G C 0.863 175.665 174.900 -0.162 0.000 0.981 148 G CA 0.454 45.500 45.100 -0.090 0.000 0.665 148 G HN 0.472 nan 8.290 nan 0.000 0.528 149 K N -0.210 119.921 120.400 -0.448 0.000 2.358 149 K HA 0.295 4.613 4.320 -0.004 0.000 0.200 149 K C 0.636 176.999 176.600 -0.395 0.000 1.030 149 K CA 0.783 56.632 56.287 -0.731 0.000 1.097 149 K CB 0.526 32.589 32.500 -0.728 0.000 0.862 149 K HN 0.872 nan 8.250 nan 0.000 0.534 150 H N -2.605 116.349 119.070 -0.193 0.000 2.948 150 H HA 0.401 4.956 4.556 -0.002 0.000 0.315 150 H C -0.814 174.463 175.328 -0.086 0.000 1.360 150 H CA -1.416 54.547 56.048 -0.142 0.000 1.125 150 H CB 0.853 30.524 29.762 -0.152 0.000 1.844 150 H HN -0.152 nan 8.280 nan 0.000 0.529 151 V N -0.523 119.397 119.914 0.010 0.000 2.539 151 V HA 0.510 4.628 4.120 -0.004 0.000 0.292 151 V C 0.120 176.263 176.094 0.081 0.000 1.045 151 V CA -1.163 61.139 62.300 0.004 0.000 0.945 151 V CB 1.435 33.193 31.823 -0.110 0.000 0.993 151 V HN 0.678 nan 8.190 nan 0.000 0.464 152 V N 5.412 125.393 119.914 0.111 0.000 2.441 152 V HA -0.005 4.113 4.120 -0.004 0.000 0.279 152 V C 1.961 178.142 176.094 0.144 0.000 0.990 152 V CA 0.993 63.367 62.300 0.123 0.000 1.116 152 V CB -0.334 31.554 31.823 0.107 0.000 0.977 152 V HN 1.274 nan 8.190 nan 0.000 0.470 153 S N 3.504 119.271 115.700 0.112 0.000 2.423 153 S HA -0.253 4.215 4.470 -0.004 0.000 0.238 153 S C 1.737 176.422 174.600 0.142 0.000 1.028 153 S CA 1.734 60.002 58.200 0.112 0.000 1.000 153 S CB -0.668 62.566 63.200 0.058 0.000 0.797 153 S HN 0.968 nan 8.310 nan 0.000 0.487 154 T N -1.106 113.519 114.554 0.118 0.000 3.100 154 T HA 0.360 4.708 4.350 -0.004 0.000 0.253 154 T C 1.368 176.135 174.700 0.111 0.000 1.118 154 T CA 0.081 62.243 62.100 0.103 0.000 1.058 154 T CB -0.307 68.605 68.868 0.073 0.000 0.953 154 T HN 0.440 nan 8.240 nan 0.000 0.515 155 L N -1.178 120.133 121.223 0.146 0.000 2.701 155 L HA 0.399 4.737 4.340 -0.004 0.000 0.238 155 L C 0.842 177.809 176.870 0.162 0.000 1.106 155 L CA -0.553 54.364 54.840 0.129 0.000 0.898 155 L CB 0.182 42.311 42.059 0.116 0.000 1.188 155 L HN 0.418 nan 8.230 nan 0.000 0.508 156 W N 3.733 125.056 121.300 0.038 0.000 2.388 156 W HA 0.232 4.891 4.660 -0.002 0.000 0.308 156 W C -0.616 175.931 176.519 0.047 0.000 1.263 156 W CA -0.101 57.272 57.345 0.046 0.000 1.286 156 W CB 0.927 30.421 29.460 0.057 0.000 1.294 156 W HN -0.145 nan 8.180 nan 0.000 0.493 157 K N 6.642 126.769 120.400 -0.456 0.000 2.156 157 K HA 0.328 4.646 4.320 -0.004 0.000 0.250 157 K C -1.722 174.617 176.600 -0.435 0.000 0.955 157 K CA -2.369 53.743 56.287 -0.292 0.000 0.855 157 K CB 0.920 33.308 32.500 -0.185 0.000 1.101 157 K HN 0.164 nan 8.250 nan 0.000 0.434 158 P HA -0.136 nan 4.420 nan 0.000 0.218 158 P C 0.454 177.734 177.300 -0.033 0.000 1.148 158 P CA 1.265 64.356 63.100 -0.016 0.000 0.822 158 P CB 0.411 32.133 31.700 0.036 0.000 0.784 159 E N -0.784 119.353 120.200 -0.105 0.000 2.160 159 E HA -0.167 4.181 4.350 -0.004 0.000 0.195 159 E C 1.865 178.364 176.600 -0.168 0.000 0.991 159 E CA 0.962 57.302 56.400 -0.101 0.000 0.810 159 E CB -0.761 28.880 29.700 -0.098 0.000 0.742 159 E HN 0.206 nan 8.360 nan 0.000 0.466 160 I N 0.146 120.510 120.570 -0.343 0.000 2.315 160 I HA -0.201 3.967 4.170 -0.004 0.000 0.248 160 I C 2.141 178.093 176.117 -0.276 0.000 1.117 160 I CA 1.049 62.081 61.300 -0.447 0.000 1.404 160 I CB -0.990 36.458 38.000 -0.920 0.000 1.071 160 I HN 0.126 nan 8.210 nan 0.000 0.419 161 F N 2.088 121.871 119.950 -0.278 0.000 2.102 161 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 161 F C 2.657 178.434 175.800 -0.038 0.000 1.105 161 F CA 1.861 59.913 58.000 0.087 0.000 1.239 161 F CB -0.295 38.861 39.000 0.260 0.000 0.991 161 F HN -0.055 nan 8.300 nan 0.000 0.474 162 S N 0.808 116.454 115.700 -0.091 0.000 2.383 162 S HA -0.143 4.325 4.470 -0.004 0.000 0.227 162 S C 1.849 176.278 174.600 -0.284 0.000 1.026 162 S CA 1.136 59.198 58.200 -0.229 0.000 0.981 162 S CB -0.659 62.511 63.200 -0.051 0.000 0.818 162 S HN 0.426 nan 8.310 nan 0.000 0.472 163 L N 2.183 123.283 121.223 -0.205 0.000 2.017 163 L HA 0.003 4.341 4.340 -0.004 0.000 0.208 163 L C 1.862 178.623 176.870 -0.181 0.000 1.073 163 L CA 1.717 56.457 54.840 -0.167 0.000 0.745 163 L CB -0.630 41.354 42.059 -0.125 0.000 0.894 163 L HN 0.283 nan 8.230 nan 0.000 0.432 164 I N -0.690 119.763 120.570 -0.196 0.000 2.394 164 I HA -0.253 3.915 4.170 -0.004 0.000 0.251 164 I C 2.518 178.424 176.117 -0.352 0.000 1.136 164 I CA 1.252 62.464 61.300 -0.146 0.000 1.425 164 I CB -0.412 37.593 38.000 0.007 0.000 1.079 164 I HN 0.335 nan 8.210 nan 0.000 0.425 165 K N 1.651 121.601 120.400 -0.750 0.000 2.025 165 K HA -0.138 4.180 4.320 -0.004 0.000 0.207 165 K C 2.205 178.396 176.600 -0.682 0.000 1.049 165 K CA 1.280 56.818 56.287 -1.247 0.000 0.933 165 K CB -0.049 31.535 32.500 -1.527 0.000 0.714 165 K HN 0.218 nan 8.250 nan 0.000 0.438 166 L N 0.533 121.495 121.223 -0.434 0.000 2.083 166 L HA -0.177 4.160 4.340 -0.004 0.000 0.209 166 L C 2.606 179.395 176.870 -0.134 0.000 1.083 166 L CA 1.279 55.968 54.840 -0.251 0.000 0.752 166 L CB -0.472 41.471 42.059 -0.192 0.000 0.899 166 L HN 0.336 nan 8.230 nan 0.000 0.433 167 A N -0.198 122.570 122.820 -0.086 0.000 1.873 167 A HA -0.109 4.209 4.320 -0.004 0.000 0.215 167 A C 2.491 180.106 177.584 0.050 0.000 1.186 167 A CA 1.487 53.581 52.037 0.095 0.000 0.616 167 A CB -0.711 18.378 19.000 0.148 0.000 0.823 167 A HN 0.379 nan 8.150 nan 0.000 0.442 168 A N -0.819 121.984 122.820 -0.028 0.000 2.019 168 A HA -0.183 4.135 4.320 -0.004 0.000 0.219 168 A C 2.048 179.647 177.584 0.025 0.000 1.164 168 A CA 1.595 53.652 52.037 0.033 0.000 0.644 168 A CB -0.474 18.652 19.000 0.210 0.000 0.805 168 A HN 0.667 nan 8.150 nan 0.000 0.449 169 Q N -0.290 119.477 119.800 -0.055 0.000 2.311 169 Q HA -0.053 4.285 4.340 -0.004 0.000 0.203 169 Q C 0.276 176.276 176.000 -0.001 0.000 0.954 169 Q CA 0.212 55.994 55.803 -0.035 0.000 0.885 169 Q CB 0.002 28.672 28.738 -0.114 0.000 0.963 169 Q HN 0.652 nan 8.270 nan 0.000 0.471 170 D N 1.226 121.643 120.400 0.029 0.000 2.488 170 D HA -0.088 4.550 4.640 -0.004 0.000 0.238 170 D C 0.679 176.996 176.300 0.028 0.000 1.138 170 D CA 0.311 54.352 54.000 0.068 0.000 0.873 170 D CB 0.993 41.924 40.800 0.218 0.000 1.183 170 D HN 0.175 nan 8.370 nan 0.000 0.458 171 K N 2.529 122.943 120.400 0.023 0.000 2.283 171 K HA -0.117 4.201 4.320 -0.004 0.000 0.202 171 K C 0.889 177.477 176.600 -0.020 0.000 1.048 171 K CA 1.019 57.307 56.287 0.001 0.000 0.948 171 K CB 0.261 32.765 32.500 0.006 0.000 0.742 171 K HN 0.199 nan 8.250 nan 0.000 0.458 172 D N 0.888 121.277 120.400 -0.018 0.000 2.317 172 D HA 0.001 4.639 4.640 -0.004 0.000 0.211 172 D C -0.065 176.142 176.300 -0.154 0.000 0.966 172 D CA 0.402 54.363 54.000 -0.065 0.000 0.876 172 D CB 0.221 40.999 40.800 -0.038 0.000 0.927 172 D HN 0.007 nan 8.370 nan 0.000 0.519 173 V N 1.458 121.263 119.914 -0.181 0.000 2.498 173 V HA 0.105 4.222 4.120 -0.004 0.000 0.279 173 V C 1.655 177.645 176.094 -0.174 0.000 1.048 173 V CA 0.285 62.436 62.300 -0.248 0.000 0.967 173 V CB 1.548 33.223 31.823 -0.247 0.000 0.988 173 V HN 0.188 nan 8.190 nan 0.000 0.473 174 T N 2.433 116.864 114.554 -0.205 0.000 3.042 174 T HA 0.314 4.662 4.350 -0.004 0.000 0.245 174 T C 0.722 175.277 174.700 -0.242 0.000 1.029 174 T CA -0.017 61.969 62.100 -0.190 0.000 1.120 174 T CB 0.379 69.131 68.868 -0.193 0.000 0.917 174 T HN 0.513 nan 8.240 nan 0.000 0.467 175 R N -0.200 120.110 120.500 -0.315 0.000 2.668 175 R HA 0.713 5.051 4.340 -0.004 0.000 0.272 175 R C -1.717 174.329 176.300 -0.423 0.000 1.019 175 R CA -0.718 55.113 56.100 -0.448 0.000 0.894 175 R CB 2.296 32.183 30.300 -0.688 0.000 1.228 175 R HN 0.213 nan 8.270 nan 0.000 0.460 176 I N 2.519 122.819 120.570 -0.450 0.000 2.478 176 I HA 0.363 4.530 4.170 -0.004 0.000 0.287 176 I C -1.108 174.803 176.117 -0.344 0.000 1.042 176 I CA -0.607 60.552 61.300 -0.235 0.000 1.067 176 I CB 1.522 39.486 38.000 -0.061 0.000 1.233 176 I HN 0.355 nan 8.210 nan 0.000 0.431 177 F N 6.373 126.300 119.950 -0.038 0.000 2.420 177 F HA 0.678 5.203 4.527 -0.004 0.000 0.342 177 F C 0.268 176.024 175.800 -0.072 0.000 1.113 177 F CA -0.677 57.201 58.000 -0.204 0.000 1.059 177 F CB 1.807 40.494 39.000 -0.522 0.000 1.128 177 F HN 0.175 nan 8.300 nan 0.000 0.475 178 V N 0.359 120.316 119.914 0.072 0.000 3.216 178 V HA 0.487 4.605 4.120 -0.004 0.000 0.302 178 V C -0.751 175.374 176.094 0.052 0.000 1.286 178 V CA -1.213 61.182 62.300 0.158 0.000 1.048 178 V CB 1.726 33.645 31.823 0.160 0.000 1.081 178 V HN 0.773 nan 8.190 nan 0.000 0.442 179 N N 1.826 120.608 118.700 0.137 0.000 2.441 179 N HA 0.191 4.929 4.740 -0.004 0.000 0.251 179 N C -1.753 173.731 175.510 -0.043 0.000 1.242 179 N CA -0.553 52.528 53.050 0.052 0.000 0.898 179 N CB 1.816 40.387 38.487 0.140 0.000 1.100 179 N HN 0.542 nan 8.380 nan 0.000 0.443 180 P HA -0.107 nan 4.420 nan 0.000 0.216 180 P C 0.679 178.052 177.300 0.122 0.000 1.150 180 P CA 1.471 64.472 63.100 -0.165 0.000 0.837 180 P CB 0.064 31.619 31.700 -0.242 0.000 0.786 181 A N -0.966 121.991 122.820 0.227 0.000 1.969 181 A HA -0.147 4.171 4.320 -0.004 0.000 0.218 181 A C 2.178 179.802 177.584 0.067 0.000 1.169 181 A CA 1.240 53.393 52.037 0.194 0.000 0.635 181 A CB -1.472 17.575 19.000 0.079 0.000 0.810 181 A HN 0.130 nan 8.150 nan 0.000 0.445 182 I N -0.797 119.813 120.570 0.066 0.000 2.286 182 I HA -0.209 3.959 4.170 -0.004 0.000 0.245 182 I C 2.495 178.638 176.117 0.043 0.000 1.104 182 I CA 1.664 62.996 61.300 0.055 0.000 1.397 182 I CB -0.239 37.876 38.000 0.191 0.000 1.072 182 I HN 0.356 nan 8.210 nan 0.000 0.417 183 K N 0.839 121.258 120.400 0.032 0.000 2.103 183 K HA -0.271 4.047 4.320 -0.004 0.000 0.207 183 K C 2.290 178.892 176.600 0.003 0.000 1.048 183 K CA 1.452 57.739 56.287 0.000 0.000 0.930 183 K CB -0.151 32.295 32.500 -0.090 0.000 0.716 183 K HN 0.220 nan 8.250 nan 0.000 0.444 184 Q N 0.758 120.584 119.800 0.043 0.000 2.096 184 Q HA -0.274 4.064 4.340 -0.004 0.000 0.204 184 Q C 2.057 178.050 176.000 -0.012 0.000 0.982 184 Q CA 2.076 57.926 55.803 0.078 0.000 0.850 184 Q CB -0.094 28.791 28.738 0.246 0.000 0.901 184 Q HN 0.374 nan 8.270 nan 0.000 0.422 185 Q N 0.281 120.014 119.800 -0.112 0.000 2.167 185 Q HA -0.045 4.293 4.340 -0.004 0.000 0.202 185 Q C 2.140 178.098 176.000 -0.071 0.000 0.970 185 Q CA 1.257 56.901 55.803 -0.265 0.000 0.855 185 Q CB -0.270 28.009 28.738 -0.766 0.000 0.911 185 Q HN 0.500 nan 8.270 nan 0.000 0.438 186 L N -0.968 120.315 121.223 0.100 0.000 2.093 186 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 186 L C 2.420 179.425 176.870 0.225 0.000 1.085 186 L CA 0.748 55.821 54.840 0.387 0.000 0.755 186 L CB -0.469 41.830 42.059 0.401 0.000 0.904 186 L HN 0.315 nan 8.230 nan 0.000 0.435 187 c N -0.146 118.483 118.600 0.048 0.000 2.425 187 c HA -0.118 4.450 4.570 -0.004 0.000 0.277 187 c C 2.724 176.822 174.090 0.013 0.000 1.280 187 c CA 0.460 56.781 56.329 -0.015 0.000 1.744 187 c CB -0.744 41.743 42.510 -0.037 0.000 1.989 187 c HN 0.438 nan 8.230 nan 0.000 0.491 188 L N 0.543 121.769 121.223 0.006 0.000 2.109 188 L HA -0.097 4.240 4.340 -0.004 0.000 0.207 188 L C 1.993 178.848 176.870 -0.024 0.000 1.086 188 L CA 1.385 56.213 54.840 -0.020 0.000 0.760 188 L CB -0.599 41.427 42.059 -0.055 0.000 0.910 188 L HN 0.287 nan 8.230 nan 0.000 0.437 189 D N -0.064 120.325 120.400 -0.018 0.000 2.323 189 D HA -0.001 4.637 4.640 -0.004 0.000 0.209 189 D C 2.190 178.439 176.300 -0.085 0.000 0.973 189 D CA 0.940 54.835 54.000 -0.175 0.000 0.874 189 D CB 0.116 40.623 40.800 -0.488 0.000 0.930 189 D HN 0.209 nan 8.370 nan 0.000 0.521 190 A N 0.765 123.736 122.820 0.252 0.000 1.908 190 A HA 0.152 4.470 4.320 -0.004 0.000 0.218 190 A C 1.782 179.519 177.584 0.256 0.000 1.181 190 A CA 2.138 54.445 52.037 0.450 0.000 0.627 190 A CB -0.834 18.341 19.000 0.291 0.000 0.818 190 A HN 0.357 nan 8.150 nan 0.000 0.445 191 G N -2.366 106.503 108.800 0.114 0.000 2.536 191 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.280 191 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.280 191 G C 0.876 175.825 174.900 0.082 0.000 1.152 191 G CA 0.973 46.119 45.100 0.077 0.000 0.970 191 G HN 0.751 nan 8.290 nan 0.000 0.549 192 T N 0.579 115.186 114.554 0.088 0.000 3.054 192 T HA 0.192 4.540 4.350 -0.004 0.000 0.259 192 T C 1.138 175.898 174.700 0.099 0.000 1.092 192 T CA 1.515 63.660 62.100 0.074 0.000 1.121 192 T CB -0.025 68.879 68.868 0.060 0.000 0.912 192 T HN 0.614 nan 8.240 nan 0.000 0.489 193 D N 2.245 122.744 120.400 0.165 0.000 3.110 193 D HA 0.041 4.679 4.640 -0.004 0.000 0.254 193 D C 1.244 177.742 176.300 0.330 0.000 1.283 193 D CA -0.451 53.682 54.000 0.222 0.000 0.944 193 D CB -0.030 40.907 40.800 0.229 0.000 1.066 193 D HN 0.359 nan 8.370 nan 0.000 0.496 194 R N -0.210 120.362 120.500 0.120 0.000 2.515 194 R HA 0.180 4.518 4.340 -0.004 0.000 0.294 194 R C -0.006 176.108 176.300 -0.310 0.000 1.021 194 R CA -0.401 55.614 56.100 -0.142 0.000 1.081 194 R CB 0.225 30.449 30.300 -0.127 0.000 1.263 194 R HN -0.025 nan 8.270 nan 0.000 0.557 195 D N 1.959 122.300 120.400 -0.098 0.000 2.097 195 D HA -0.174 4.464 4.640 -0.004 0.000 0.197 195 D C 1.849 178.079 176.300 -0.117 0.000 0.984 195 D CA 1.212 55.167 54.000 -0.076 0.000 0.826 195 D CB -0.356 40.465 40.800 0.036 0.000 0.973 195 D HN 0.500 nan 8.370 nan 0.000 0.460 196 W N 1.785 123.069 121.300 -0.026 0.000 2.321 196 W HA -0.155 4.504 4.660 -0.003 0.000 0.285 196 W C 1.488 177.972 176.519 -0.058 0.000 1.213 196 W CA 0.259 57.576 57.345 -0.047 0.000 1.205 196 W CB -1.338 28.090 29.460 -0.053 0.000 1.134 196 W HN -0.007 nan 8.180 nan 0.000 0.549 197 L N 0.990 121.694 121.223 -0.864 0.000 2.261 197 L HA -0.198 4.140 4.340 -0.004 0.000 0.216 197 L C 3.082 179.748 176.870 -0.339 0.000 1.114 197 L CA 1.711 56.090 54.840 -0.769 0.000 0.777 197 L CB -0.824 40.753 42.059 -0.804 0.000 0.910 197 L HN 0.020 nan 8.230 nan 0.000 0.440 198 R N 0.808 121.167 120.500 -0.235 0.000 2.096 198 R HA -0.186 4.152 4.340 -0.004 0.000 0.235 198 R C 2.156 178.365 176.300 -0.151 0.000 1.127 198 R CA 1.414 57.417 56.100 -0.161 0.000 0.968 198 R CB 0.012 30.244 30.300 -0.114 0.000 0.861 198 R HN 0.318 nan 8.270 nan 0.000 0.440 199 K N -0.028 120.300 120.400 -0.119 0.000 2.211 199 K HA 0.003 4.321 4.320 -0.004 0.000 0.203 199 K C 0.390 176.865 176.600 -0.208 0.000 1.050 199 K CA 0.617 56.818 56.287 -0.144 0.000 0.945 199 K CB 0.160 32.615 32.500 -0.075 0.000 0.732 199 K HN 0.013 nan 8.250 nan 0.000 0.451 200 V N 3.673 123.494 119.914 -0.156 0.000 2.479 200 V HA 0.036 4.154 4.120 -0.004 0.000 0.281 200 V C 0.257 176.205 176.094 -0.243 0.000 1.031 200 V CA -0.014 62.185 62.300 -0.169 0.000 1.038 200 V CB 0.465 32.244 31.823 -0.072 0.000 0.981 200 V HN 0.199 nan 8.190 nan 0.000 0.478 201 R N 5.112 125.412 120.500 -0.333 0.000 2.670 201 R HA 0.519 4.856 4.340 -0.004 0.000 0.289 201 R C -2.941 173.228 176.300 -0.217 0.000 0.965 201 R CA -2.505 53.416 56.100 -0.297 0.000 0.899 201 R CB 1.816 31.845 30.300 -0.452 0.000 1.173 201 R HN 0.343 nan 8.270 nan 0.000 0.456 202 P HA 0.271 nan 4.420 nan 0.000 0.279 202 P C -0.744 176.060 177.300 -0.827 0.000 1.239 202 P CA -0.280 62.388 63.100 -0.721 0.000 0.789 202 P CB 1.044 31.985 31.700 -1.266 0.000 0.933 203 W N 3.546 124.196 121.300 -1.083 0.000 3.066 203 W HA 0.336 4.993 4.660 -0.004 0.000 0.330 203 W C -1.378 174.838 176.519 -0.505 0.000 1.253 203 W CA -0.795 55.995 57.345 -0.924 0.000 1.187 203 W CB 1.054 30.161 29.460 -0.587 0.000 1.434 203 W HN 0.143 nan 8.180 nan 0.000 0.572 204 F N 3.346 123.032 119.950 -0.440 0.000 2.553 204 F HA 0.038 4.563 4.527 -0.003 0.000 0.356 204 F C 1.141 177.079 175.800 0.230 0.000 1.142 204 F CA 1.388 59.353 58.000 -0.058 0.000 1.322 204 F CB 0.113 39.022 39.000 -0.153 0.000 1.126 204 F HN 0.492 nan 8.300 nan 0.000 0.599 205 Q N 0.288 120.332 119.800 0.407 0.000 1.548 205 Q HA -0.345 3.993 4.340 -0.004 0.000 0.362 205 Q C 0.092 176.359 176.000 0.444 0.000 0.909 205 Q CA 1.783 57.813 55.803 0.378 0.000 0.779 205 Q CB -1.048 27.913 28.738 0.371 0.000 3.939 205 Q HN 0.800 nan 8.270 nan 0.000 0.634 206 H N -1.147 118.112 119.070 0.315 0.000 2.692 206 H HA -0.174 4.380 4.556 -0.004 0.000 0.316 206 H C 0.686 176.168 175.328 0.256 0.000 1.176 206 H CA 1.129 57.373 56.048 0.325 0.000 1.142 206 H CB -0.793 29.131 29.762 0.270 0.000 1.475 206 H HN 0.327 nan 8.280 nan 0.000 0.423 207 R N -0.446 120.234 120.500 0.301 0.000 2.223 207 R HA 0.352 4.690 4.340 -0.004 0.000 0.198 207 R C 1.802 178.191 176.300 0.149 0.000 0.984 207 R CA 0.979 57.207 56.100 0.213 0.000 1.018 207 R CB 0.601 31.008 30.300 0.178 0.000 0.945 207 R HN 0.371 nan 8.270 nan 0.000 0.479 208 A N -0.439 122.467 122.820 0.143 0.000 2.508 208 A HA 0.236 4.554 4.320 -0.004 0.000 0.250 208 A C -0.296 177.095 177.584 -0.322 0.000 1.208 208 A CA -0.146 51.813 52.037 -0.130 0.000 0.960 208 A CB 0.273 19.181 19.000 -0.152 0.000 1.099 208 A HN 0.163 nan 8.150 nan 0.000 0.542 212 V N 5.778 125.641 119.914 -0.085 0.000 2.427 212 V HA 0.464 4.582 4.120 -0.004 0.000 0.286 212 V C 0.246 176.179 176.094 -0.267 0.000 1.034 212 V CA -0.540 61.681 62.300 -0.131 0.000 0.893 212 V CB 1.433 33.183 31.823 -0.120 0.000 0.982 212 V HN 0.701 nan 8.190 nan 0.000 0.452 213 R N 4.556 124.928 120.500 -0.212 0.000 2.437 213 R HA 0.658 4.996 4.340 -0.004 0.000 0.310 213 R C -1.197 174.931 176.300 -0.285 0.000 0.955 213 R CA -0.591 55.366 56.100 -0.239 0.000 0.851 213 R CB 1.111 31.241 30.300 -0.284 0.000 1.161 213 R HN 0.704 nan 8.270 nan 0.000 0.446 214 L N 4.039 125.139 121.223 -0.205 0.000 2.416 214 L HA 0.536 4.874 4.340 -0.004 0.000 0.262 214 L C 0.683 177.530 176.870 -0.039 0.000 1.093 214 L CA -1.076 53.655 54.840 -0.183 0.000 0.801 214 L CB 1.133 43.086 42.059 -0.177 0.000 1.191 214 L HN 0.673 nan 8.230 nan 0.000 0.459 215 R N -0.149 120.320 120.500 -0.051 0.000 2.637 215 R HA 0.296 4.634 4.340 -0.004 0.000 0.269 215 R C -0.773 175.539 176.300 0.021 0.000 1.089 215 R CA -0.769 55.340 56.100 0.015 0.000 1.177 215 R CB 0.300 30.583 30.300 -0.027 0.000 1.091 215 R HN 0.412 nan 8.270 nan 0.000 0.540 216 c N 2.687 121.310 118.600 0.039 0.000 2.642 216 c HA 0.173 4.741 4.570 -0.004 0.000 0.420 216 c C -1.788 172.248 174.090 -0.090 0.000 1.349 216 c CA -0.578 55.723 56.329 -0.046 0.000 1.821 216 c CB -0.407 42.075 42.510 -0.047 0.000 2.637 216 c HN 0.633 nan 8.230 nan 0.000 0.605 217 P HA 0.128 nan 4.420 nan 0.000 0.269 217 P C 0.283 177.547 177.300 -0.060 0.000 1.209 217 P CA 0.274 63.272 63.100 -0.169 0.000 0.776 217 P CB 0.534 32.035 31.700 -0.331 0.000 0.876 218 A N 3.519 126.322 122.820 -0.028 0.000 1.892 218 A HA -0.212 4.106 4.320 -0.004 0.000 0.218 218 A C 1.514 179.102 177.584 0.006 0.000 1.188 218 A CA 2.177 54.210 52.037 -0.007 0.000 0.631 218 A CB -1.196 17.806 19.000 0.003 0.000 0.822 218 A HN 0.680 nan 8.150 nan 0.000 0.447 219 D N -0.573 119.842 120.400 0.025 0.000 2.319 219 D HA 0.069 4.707 4.640 -0.004 0.000 0.230 219 D C -0.077 176.244 176.300 0.035 0.000 1.094 219 D CA 0.292 54.311 54.000 0.032 0.000 0.856 219 D CB -0.320 40.507 40.800 0.045 0.000 0.915 219 D HN 0.130 nan 8.370 nan 0.000 0.517 220 S N 0.710 116.425 115.700 0.025 0.000 2.835 220 S HA 0.251 4.719 4.470 -0.004 0.000 0.286 220 S C 1.525 176.120 174.600 -0.008 0.000 1.194 220 S CA -0.572 57.639 58.200 0.018 0.000 1.031 220 S CB 0.154 63.358 63.200 0.008 0.000 1.216 220 S HN 0.233 nan 8.310 nan 0.000 0.502 221 L N 1.801 123.021 121.223 -0.003 0.000 2.275 221 L HA -0.024 4.314 4.340 -0.004 0.000 0.215 221 L C 1.627 178.484 176.870 -0.021 0.000 1.119 221 L CA 1.166 55.999 54.840 -0.011 0.000 0.790 221 L CB -0.177 41.880 42.059 -0.005 0.000 0.919 221 L HN 0.521 nan 8.230 nan 0.000 0.443 222 E N -0.978 119.206 120.200 -0.027 0.000 2.437 222 E HA 0.061 4.409 4.350 -0.004 0.000 0.195 222 E C -0.224 176.335 176.600 -0.068 0.000 1.029 222 E CA -0.341 56.035 56.400 -0.039 0.000 0.948 222 E CB 0.454 30.135 29.700 -0.032 0.000 1.082 222 E HN 0.274 nan 8.360 nan 0.000 0.456 223 c N 1.656 120.210 118.600 -0.077 0.000 2.307 223 c HA 0.224 4.792 4.570 -0.004 0.000 0.340 223 c C 0.033 174.051 174.090 -0.120 0.000 1.275 223 c CA -0.486 55.765 56.329 -0.131 0.000 1.811 223 c CB -0.195 42.235 42.510 -0.134 0.000 2.372 223 c HN 0.306 nan 8.230 nan 0.000 0.531 224 E N 4.268 124.373 120.200 -0.157 0.000 2.115 224 E HA 0.238 4.586 4.350 -0.004 0.000 0.282 224 E C -0.588 175.993 176.600 -0.032 0.000 0.987 224 E CA -0.314 56.032 56.400 -0.089 0.000 0.797 224 E CB 0.934 30.588 29.700 -0.077 0.000 1.086 224 E HN 0.653 nan 8.360 nan 0.000 0.397 225 D N 2.397 122.820 120.400 0.038 0.000 2.329 225 D HA 0.109 4.747 4.640 -0.004 0.000 0.246 225 D C -0.139 176.239 176.300 0.130 0.000 1.111 225 D CA -0.044 54.035 54.000 0.131 0.000 0.941 225 D CB 1.136 41.977 40.800 0.068 0.000 1.169 225 D HN 0.333 nan 8.370 nan 0.000 0.441 226 Q N 0.594 120.475 119.800 0.135 0.000 2.215 226 Q HA 0.435 4.772 4.340 -0.004 0.000 0.256 226 Q C -1.995 174.010 176.000 0.008 0.000 0.972 226 Q CA -1.512 54.324 55.803 0.056 0.000 0.889 226 Q CB 1.126 29.860 28.738 -0.006 0.000 1.281 226 Q HN 0.195 nan 8.270 nan 0.000 0.456 227 P HA 0.109 nan 4.420 nan 0.000 0.274 227 P C -0.737 176.542 177.300 -0.035 0.000 1.256 227 P CA -0.381 62.711 63.100 -0.014 0.000 0.795 227 P CB 0.509 32.204 31.700 -0.009 0.000 1.038 228 L N 1.461 122.661 121.223 -0.037 0.000 2.473 228 L HA 0.217 4.555 4.340 -0.004 0.000 0.268 228 L C -1.805 175.029 176.870 -0.059 0.000 1.215 228 L CA -1.526 53.282 54.840 -0.054 0.000 0.823 228 L CB -0.437 41.595 42.059 -0.045 0.000 1.099 228 L HN 0.325 nan 8.230 nan 0.000 0.483 229 P HA 0.267 nan 4.420 nan 0.000 0.276 229 P C -2.493 174.772 177.300 -0.059 0.000 1.252 229 P CA -1.251 61.801 63.100 -0.080 0.000 0.802 229 P CB -0.183 31.444 31.700 -0.122 0.000 1.035 230 P HA -0.005 nan 4.420 nan 0.000 0.270 230 P C -0.146 177.126 177.300 -0.047 0.000 1.221 230 P CA 0.172 63.250 63.100 -0.037 0.000 0.788 230 P CB 0.062 31.747 31.700 -0.026 0.000 0.904 231 S N -0.192 115.484 115.700 -0.040 0.000 2.614 231 S HA 0.611 5.079 4.470 -0.004 0.000 0.265 231 S C 0.551 175.120 174.600 -0.052 0.000 1.303 231 S CA 0.056 58.229 58.200 -0.044 0.000 1.000 231 S CB 0.170 63.350 63.200 -0.033 0.000 0.935 231 S HN 1.002 nan 8.310 nan 0.000 0.551 232 G N 1.358 110.123 108.800 -0.058 0.000 2.795 232 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.664 232 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.664 232 G C -0.121 174.721 174.900 -0.097 0.000 1.381 232 G CA 0.079 45.139 45.100 -0.067 0.000 0.853 232 G HN 1.020 nan 8.290 nan 0.000 0.545 233 D N -0.730 119.603 120.400 -0.112 0.000 2.264 233 D HA 0.296 4.933 4.640 -0.004 0.000 0.208 233 D C 2.069 178.280 176.300 -0.149 0.000 0.966 233 D CA 1.699 55.601 54.000 -0.163 0.000 0.864 233 D CB -0.542 40.151 40.800 -0.177 0.000 0.933 233 D HN 2.322 nan 8.370 nan 0.000 0.499 234 G N -0.742 107.994 108.800 -0.106 0.000 2.153 234 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.252 234 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.252 234 G C 0.978 175.825 174.900 -0.089 0.000 0.994 234 G CA 0.343 45.389 45.100 -0.090 0.000 0.698 234 G HN 0.462 nan 8.290 nan 0.000 0.521 235 c N 0.502 119.050 118.600 -0.087 0.000 2.562 235 c HA 0.485 5.053 4.570 -0.004 0.000 0.266 235 c C 2.461 176.528 174.090 -0.038 0.000 1.382 235 c CA 0.441 56.728 56.329 -0.069 0.000 1.742 235 c CB -1.081 41.388 42.510 -0.068 0.000 1.812 235 c HN 0.853 nan 8.230 nan 0.000 0.559 236 G N 0.442 109.220 108.800 -0.035 0.000 3.229 236 G HA2 0.395 4.353 3.960 -0.004 0.000 0.165 236 G HA3 0.395 4.353 3.960 -0.004 0.000 0.165 236 G C 1.603 176.495 174.900 -0.015 0.000 1.753 236 G CA 0.598 45.688 45.100 -0.017 0.000 1.054 236 G HN 0.338 nan 8.290 nan 0.000 0.544 237 A N -0.452 122.361 122.820 -0.012 0.000 1.915 237 A HA -0.188 4.130 4.320 -0.004 0.000 0.220 237 A C 2.165 179.740 177.584 -0.016 0.000 1.198 237 A CA 2.534 54.564 52.037 -0.011 0.000 0.647 237 A CB -0.802 18.191 19.000 -0.012 0.000 0.825 237 A HN 0.660 nan 8.150 nan 0.000 0.456 238 E N -0.765 119.428 120.200 -0.010 0.000 2.031 238 E HA -0.206 4.142 4.350 -0.004 0.000 0.193 238 E C 2.000 178.631 176.600 0.052 0.000 0.994 238 E CA 1.484 57.896 56.400 0.020 0.000 0.800 238 E CB -0.238 29.481 29.700 0.031 0.000 0.752 238 E HN 0.461 nan 8.360 nan 0.000 0.447 239 L N 1.579 122.785 121.223 -0.029 0.000 2.012 239 L HA -0.236 4.102 4.340 -0.004 0.000 0.210 239 L C 2.378 179.068 176.870 -0.299 0.000 1.073 239 L CA 1.969 56.721 54.840 -0.147 0.000 0.748 239 L CB -0.732 41.224 42.059 -0.172 0.000 0.891 239 L HN 0.172 nan 8.230 nan 0.000 0.431 240 Q N -0.739 118.958 119.800 -0.172 0.000 2.135 240 Q HA -0.214 4.124 4.340 -0.004 0.000 0.204 240 Q C 2.288 178.236 176.000 -0.086 0.000 0.981 240 Q CA 2.152 57.895 55.803 -0.100 0.000 0.856 240 Q CB -0.154 28.610 28.738 0.044 0.000 0.902 240 Q HN 0.829 nan 8.270 nan 0.000 0.425 241 S N -1.006 114.647 115.700 -0.079 0.000 2.419 241 S HA -0.194 4.274 4.470 -0.004 0.000 0.235 241 S C 1.236 175.708 174.600 -0.213 0.000 1.019 241 S CA 1.064 59.187 58.200 -0.128 0.000 0.982 241 S CB -0.657 62.440 63.200 -0.173 0.000 0.789 241 S HN 0.495 nan 8.310 nan 0.000 0.490 242 W N 0.543 121.658 121.300 -0.308 0.000 2.595 242 W HA 0.325 4.982 4.660 -0.005 0.000 0.257 242 W C 1.088 177.525 176.519 -0.137 0.000 1.267 242 W CA -0.397 56.762 57.345 -0.309 0.000 1.300 242 W CB -0.422 28.769 29.460 -0.447 0.000 1.120 242 W HN 0.230 nan 8.180 nan 0.000 0.618 243 F N 0.123 120.153 119.950 0.133 0.000 2.811 243 F HA 0.107 4.631 4.527 -0.005 0.000 0.301 243 F C 1.134 176.955 175.800 0.034 0.000 1.151 243 F CA 0.245 58.292 58.000 0.079 0.000 1.412 243 F CB -0.837 38.202 39.000 0.065 0.000 1.113 243 F HN -0.195 nan 8.300 nan 0.000 0.579 260 P HA 0.269 nan 4.420 nan 0.000 0.272 260 P C -0.467 176.818 177.300 -0.025 0.000 1.230 260 P CA -0.535 62.559 63.100 -0.011 0.000 0.788 260 P CB 0.599 32.296 31.700 -0.005 0.000 0.949 261 L N 3.121 124.332 121.223 -0.020 0.000 2.418 261 L HA 0.349 4.687 4.340 -0.004 0.000 0.265 261 L C -2.107 174.743 176.870 -0.032 0.000 1.143 261 L CA -1.789 53.026 54.840 -0.041 0.000 0.809 261 L CB -0.274 41.777 42.059 -0.012 0.000 1.124 261 L HN 0.343 nan 8.230 nan 0.000 0.456 262 P HA 0.115 nan 4.420 nan 0.000 0.268 262 P C -2.144 175.149 177.300 -0.011 0.000 1.205 262 P CA -0.816 62.260 63.100 -0.039 0.000 0.771 262 P CB 0.156 31.818 31.700 -0.062 0.000 0.858 263 P HA -0.172 nan 4.420 nan 0.000 0.216 263 P C 1.467 178.777 177.300 0.016 0.000 1.150 263 P CA 1.611 64.715 63.100 0.006 0.000 0.843 263 P CB -0.004 31.695 31.700 -0.000 0.000 0.787 264 S N -1.407 114.299 115.700 0.011 0.000 2.368 264 S HA -0.170 4.297 4.470 -0.004 0.000 0.225 264 S C 1.937 176.570 174.600 0.056 0.000 1.030 264 S CA 1.384 59.596 58.200 0.021 0.000 0.999 264 S CB -1.168 62.037 63.200 0.009 0.000 0.844 264 S HN 0.250 nan 8.310 nan 0.000 0.459 265 C N 0.885 120.226 119.300 0.068 0.000 2.440 265 C HA -0.006 4.452 4.460 -0.004 0.000 0.278 265 C C 2.769 177.908 174.990 0.248 0.000 1.295 265 C CA 0.628 59.753 59.018 0.179 0.000 1.738 265 C CB -1.211 26.558 27.740 0.049 0.000 1.987 265 C HN 0.564 nan 8.230 nan 0.000 0.492 266 Q N 1.875 121.756 119.800 0.136 0.000 2.079 266 Q HA -0.035 4.303 4.340 -0.004 0.000 0.200 266 Q C 2.229 178.258 176.000 0.049 0.000 0.974 266 Q CA 2.177 58.046 55.803 0.110 0.000 0.840 266 Q CB -0.568 28.205 28.738 0.058 0.000 0.898 266 Q HN 0.573 nan 8.270 nan 0.000 0.430 267 A N 0.486 123.325 122.820 0.031 0.000 1.927 267 A HA -0.214 4.103 4.320 -0.004 0.000 0.220 267 A C 2.125 179.690 177.584 -0.033 0.000 1.185 267 A CA 1.787 53.821 52.037 -0.005 0.000 0.639 267 A CB -0.997 18.006 19.000 0.004 0.000 0.820 267 A HN 0.480 nan 8.150 nan 0.000 0.451 268 L N -0.820 120.401 121.223 -0.002 0.000 2.042 268 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 268 L C 2.592 179.367 176.870 -0.159 0.000 1.076 268 L CA 1.174 55.981 54.840 -0.055 0.000 0.749 268 L CB -0.624 41.429 42.059 -0.010 0.000 0.893 268 L HN 0.391 nan 8.230 nan 0.000 0.432 269 L N -0.536 120.594 121.223 -0.155 0.000 2.027 269 L HA -0.206 4.132 4.340 -0.004 0.000 0.206 269 L C 2.218 178.874 176.870 -0.356 0.000 1.074 269 L CA 1.073 55.767 54.840 -0.244 0.000 0.745 269 L CB -0.681 41.297 42.059 -0.136 0.000 0.898 269 L HN 0.276 nan 8.230 nan 0.000 0.433 270 D N 0.082 120.330 120.400 -0.254 0.000 2.221 270 D HA -0.180 4.458 4.640 -0.004 0.000 0.204 270 D C 1.689 177.750 176.300 -0.397 0.000 0.982 270 D CA 1.182 55.009 54.000 -0.288 0.000 0.857 270 D CB 0.015 40.739 40.800 -0.126 0.000 0.934 270 D HN 0.421 nan 8.370 nan 0.000 0.475 271 E N -0.603 119.417 120.200 -0.301 0.000 2.481 271 E HA 0.008 4.356 4.350 -0.004 0.000 0.198 271 E C -0.358 176.185 176.600 -0.095 0.000 1.027 271 E CA -0.126 56.182 56.400 -0.154 0.000 0.900 271 E CB 0.272 29.937 29.700 -0.058 0.000 0.993 271 E HN 0.309 nan 8.360 nan 0.000 0.482 272 H N -1.476 117.552 119.070 -0.070 0.000 2.791 272 H HA -0.124 4.430 4.556 -0.004 0.000 0.302 272 H C 0.647 175.916 175.328 -0.098 0.000 1.198 272 H CA 0.650 56.644 56.048 -0.090 0.000 1.145 272 H CB -2.057 27.663 29.762 -0.068 0.000 1.385 272 H HN 0.083 nan 8.280 nan 0.000 0.409 273 V N -0.223 119.652 119.914 -0.064 0.000 3.649 273 V HA 0.088 4.206 4.120 -0.004 0.000 0.275 273 V C 1.695 177.716 176.094 -0.121 0.000 1.281 273 V CA 0.779 63.038 62.300 -0.067 0.000 1.143 273 V CB 0.100 31.887 31.823 -0.060 0.000 0.892 273 V HN 0.224 nan 8.190 nan 0.000 0.441 274 I N 0.000 120.453 120.570 -0.195 0.000 2.984 274 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 274 I CA 0.000 61.122 61.300 -0.297 0.000 1.566 274 I CB 0.000 37.639 38.000 -0.601 0.000 1.214 274 I HN 0.000 nan 8.210 nan 0.000 0.494